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IBS-ZINC03109436

 MMsINC code: MMs01870508
Type: Ionized
Formula: C24H33N2O3+
SMILES:   O(CC(O)C[NH+](Cc1ccc(OC)cc1)C(C)(C)C)c1c2c([nH]cc2C)ccc1
InChI:   InChI=1/C24H32N2O3/c1-17-13-25-21-7-6-8-22(23(17)21)29-16-19(27)15-26(24(2,3)4)14-18-9-11-20(28-5)12-10-18/h6-13,19,25,27H,14-16H2,1-5H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.539 g/mol  logS: -4.3565  SlogP: 3.37462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109055  Sterimol/B1: 2.433  Sterimol/B2: 5.15585  Sterimol/B3: 6.60939
  Sterimol/B4: 6.7259  Sterimol/L: 18.683 
 
 Surface and Volume Properties
  Accessible surface: 706.995  Positive charged surface: 486.631  Negative charged surface: 215.505  Volume: 419.375
  Hydrophobic surface: 582.253  Hydrophilic surface: 124.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01870507
IBS-ZINC03109436